Bioresmethrin_CONF238_octanol

Title:	Bioresmethrin_CONF238_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454507
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Bioresmethrin_CONF238_octanol
O	-1.199194	1.409982	1.185342
O	-2.449909	1.804658	-0.623949
O	1.690745	1.586220	-2.150144
C	-4.540042	0.086784	1.004652
C	-3.945905	-0.699852	-0.111484
C	-3.025533	0.019707	0.860196
C	-5.287608	1.358646	0.686745
C	-5.099628	-0.643123	2.202049
C	-3.981078	-2.183000	-0.164541
C	-2.228634	1.162206	0.376920
C	-3.149278	-2.936007	-0.889359
C	-3.286159	-4.427085	-0.935855
C	-2.032155	-2.369746	-1.711046
C	-0.285211	2.453413	0.807681
C	0.692251	1.985558	-0.211287
C	1.891039	1.235076	0.024191
C	0.628927	2.162670	-1.551322
C	2.457958	1.021703	-1.186640
C	3.688810	0.313156	-1.634744
C	4.562733	-0.060464	-0.468912
C	5.512283	0.834953	0.015983
C	4.415779	-1.290040	0.165311
C	6.301750	0.507031	1.109193
C	5.202816	-1.620992	1.260767
C	6.147998	-0.722552	1.735927
H	-4.003177	-0.208836	-1.079629
H	-2.527217	-0.596386	1.600243
H	-4.936426	1.847611	-0.219154
H	-6.346775	1.133998	0.544163
H	-5.213565	2.074751	1.507977
H	-6.127331	-0.961885	2.014324
H	-4.520784	-1.527996	2.467541
H	-5.113971	0.011500	3.075631
H	-4.764869	-2.679597	0.400486
H	-3.426474	-4.777129	-1.962210
H	-4.129140	-4.782596	-0.343141
H	-2.382018	-4.917267	-0.564970
H	-1.089011	-2.869227	-1.476144
H	-1.886026	-1.300583	-1.566057
H	-2.209972	-2.538902	-2.776393
H	0.224822	2.716425	1.733421
H	-0.829064	3.334020	0.464528
H	2.273786	0.911223	0.979316
H	-0.077165	2.665931	-2.193098
H	4.243821	0.951781	-2.328001
H	3.412961	-0.583745	-2.198341
H	5.637343	1.796726	-0.468106
H	3.680562	-1.996851	-0.201736
H	7.039258	1.212333	1.470975
H	5.078381	-2.582768	1.742130
H	6.764220	-0.980146	2.587898

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C14	1.437616
O1	C10	1.332173
O2	C10	1.209730
O3	C18	1.354856
O3	C17	1.348458
C4	C5	1.489146
C4	C6	1.522861
C4	C8	1.509854
C4	C7	1.509156
C5	C6	1.519543
C5	H26	1.087052
C5	C9	1.484513
C6	H27	1.084232
C6	C10	1.474418
C7	H28	1.087690
C7	H29	1.092077
C7	H30	1.092113
C8	H33	1.091734
C8	H32	1.090205
C8	H31	1.092256
C9	H34	1.086367
C9	C11	1.335766
C11	C12	1.498069
C11	C13	1.497927
C12	H37	1.093300
C12	H35	1.093446
C12	H36	1.090099
C13	H40	1.093251
C13	H39	1.088800
C13	H38	1.092786
C14	C15	1.487486
C14	H41	1.089176
C14	H42	1.090412
C15	C16	1.433794
C15	C17	1.353171
C16	H43	1.078721
C16	C18	1.353897
C17	H44	1.078756
C18	C19	1.489239
C19	C20	1.504160
C19	H46	1.094608
C19	H45	1.093839
C20	C22	1.391291
C20	C21	1.392315
C21	C23	1.387768
C21	H47	1.083969
C22	C24	1.388877
C22	H48	1.083905
C23	C25	1.388636
C23	H49	1.082707
C24	C25	1.387927
C24	H50	1.082685
C25	H51	1.082561

Solvation input


CPCM Dielectric	-0.02304934Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1079.75372558	Eh
Nuclear Repulsion	2083.34224603	Eh
Electronic Energy	-3163.09597161	Eh
One Electron Energy	-5605.89609597	Eh
Two Electron Energy	2442.80012437	Eh
Potential Energy	-2154.60687676	Eh
Kinetic Energy	1074.85315118	Eh
Virial Ratio	2.00455930
Dispersion correction	-0.022726749	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.16211	20.57857	0.41646
y	-14.84498	14.19309	-0.65188
z	3.39053	-2.63880	0.75173
μ [Debye]			2.74172

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75372558	Eh
Final Single Point Energy	-1079.77645233
CPCM Dielectric	-0.02304934	Eh
Nuclear Repulsion	2083.34224603	Eh
Dispersion correction	-0.022726749	Eh

Report data

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